NP-MRD: Showing NP-Card for 2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid (NP0225008)

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Record Information

Version

2.0

Created at

2022-09-06 03:36:10 UTC

Updated at

2022-09-06 03:36:10 UTC

NP-MRD ID

NP0225008

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid

Description

2-Amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-sulfanylethyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 2-Amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-sulfanylethyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520392D          

 46 45  0  0  0  0            999 V2000
   28.6164    9.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    6.6217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    6.6217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836    7.8592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

 84 83  0  0  0  0  0  0  0  0999 V2000
   10.3867    2.6634   -1.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4281    1.8395   -0.5976 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1649    0.3677   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766   -0.0940    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7050    0.3127    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4511    1.0039   -0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -0.0553    0.9201 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.3279    0.6782 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5600    1.0227    1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816    2.5558    2.1538 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -0.8354    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658   -1.8994   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -0.8312   -0.2092 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -1.9921   -0.7656 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5035   -2.5886    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -1.8995    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -1.3302   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -0.9365   -1.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -1.2274    0.3058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -0.6720   -0.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3385   -1.8013   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037   -1.3295   -2.7301 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -0.4838    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071   -0.8679    1.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677    0.1028   -0.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    0.2113    0.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6868   -0.6812   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0496   -0.9155    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0391    0.1534    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7774    1.3437    0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4194   -0.1963    0.4849 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4470    0.7896    0.5492 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1471    0.8855   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8887    1.3734   -2.0371 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4324    0.4433    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2683   -0.5773    2.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5614    1.2264    1.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507    1.6550    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9359    2.2661   -0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555    2.3508    1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -1.7415   -2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -0.6395   -2.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -2.7595   -2.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7511    2.3673    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5875    1.7003    1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1490    3.5076    1.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4383    3.6580   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049    2.6499   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3351    1.9947   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350   -0.0652   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1509   -0.0926   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3029    0.2550    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1521   -1.2218    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8463   -0.6204    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868    1.0627   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    0.4817    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    1.2681    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    3.3789    2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    0.0218   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -2.7925   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -3.5898   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -3.0154    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269   -2.5757    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -1.0327    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.5478    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    0.1372   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -2.0345   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -2.6778   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282   -2.3769   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    0.4840   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.1529    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495   -1.7043   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950   -0.4079   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5253   -1.7350   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0750   -1.4584    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6430   -1.2309    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0331    1.8204    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8896    1.6781   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6316   -0.0691   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4624    2.6675   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4027    0.7459    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9031    3.2331    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -3.5305   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7350    4.2795    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 37  1  0
 35 36  2  0
 26 38  1  0
 38 40  1  0
 38 39  2  0
 14 41  1  0
 41 43  1  0
 41 42  2  0
  2 44  1  0
 44 46  1  0
 44 45  2  0
  1 47  1  0
  1 48  1  0
  2 49  1  6
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  7 54  1  0
  8 55  1  6
  9 56  1  0
  9 57  1  0
 10 58  1  0
 13 59  1  0
 14 60  1  6
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 19 65  1  0
 20 66  1  6
 21 67  1  0
 21 68  1  0
 22 69  1  0
 25 70  1  0
 26 71  1  1
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 31 76  1  0
 32 77  1  1
 33 78  1  0
 33 79  1  0
 34 80  1  0
 37 81  1  0
 40 82  1  0
 43 83  1  0
 46 84  1  0
M  END


  Mrv1533004191520392D          

 46 45  0  0  0  0            999 V2000
   28.6164    9.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    6.6217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    6.6217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836    7.8592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CCC(=O)NC(CS)C(=O)NC(CCC(=O)NC(CS)C(=O)NC(CCC(=O)NC(CS)C(O)=O)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N6O13S3/c25-10(21(36)37)1-4-16(31)26-13(7-44)19(34)29-11(22(38)39)2-5-17(32)27-14(8-45)20(35)30-12(23(40)41)3-6-18(33)28-15(9-46)24(42)43/h10-15,44-46H,1-9,25H2,(H,26,31)(H,27,32)(H,28,33)(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)

> <INCHI_KEY>
OPCLZWNZCCLVQX-UHFFFAOYSA-N

> <FORMULA>
C24H38N6O13S3

> <MOLECULAR_WEIGHT>
714.78

> <EXACT_MASS>
714.16589883

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
69.04933904139064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)carbamoyl]propyl}carbamoyl)-2-sulfanylethyl]carbamoyl}propyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-6.659629731809216

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.098928961707319

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9126330164637677

> <JCHEM_PKA_STRONGEST_BASIC>
9.099711539529206

> <JCHEM_POLAR_SURFACE_AREA>
320.71999999999997

> <JCHEM_REFRACTIVITY>
162.5344000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)carbamoyl]propyl}carbamoyl)-2-sulfanylethyl]carbamoyl}propyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  N   UNK     0      53.417  16.980   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      49.416  13.130   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      48.083  15.440   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.749  13.130   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      45.415  12.360   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      45.415  16.980   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      44.082  14.670   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      38.747  13.130   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      37.413  15.440   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.079  13.130   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      34.746  12.360   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      34.746  16.980   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      33.412  14.670   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      28.077  13.130   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      26.744  15.440   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM   34  S   UNK     0      22.743  14.670   0.000  0.00  0.00           S+0
HETATM   35  C   UNK     0      25.410  13.130   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      26.744  12.360   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      24.076  12.360   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      32.078  16.980   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      30.745  17.750   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      33.412  17.750   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      42.748  16.980   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      41.414  17.750   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      44.082  17.750   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      56.085  15.440   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      54.751  13.130   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   26   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   14   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    2   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-sulfanylethyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulphanylethyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-sulphanylethyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulphanylethyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-sulphanylethyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₂₄H₃₈N₆O₁₃S₃

Average Mass

714.7800 Da

Monoisotopic Mass

714.16590 Da

IUPAC Name

2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)carbamoyl]propyl}carbamoyl)-2-sulfanylethyl]carbamoyl}propyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid

Traditional Name

2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)carbamoyl]propyl}carbamoyl)-2-sulfanylethyl]carbamoyl}propyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(=O)NC(CS)C(=O)NC(CCC(=O)NC(CS)C(=O)NC(CCC(=O)NC(CS)C(O)=O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C24H38N6O13S3/c25-10(21(36)37)1-4-16(31)26-13(7-44)19(34)29-11(22(38)39)2-5-17(32)27-14(8-45)20(35)30-12(23(40)41)3-6-18(33)28-15(9-46)24(42)43/h10-15,44-46H,1-9,25H2,(H,26,31)(H,27,32)(H,28,33)(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)

InChI Key

OPCLZWNZCCLVQX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Tetracarboxylic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Cysteine or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino acid or derivatives
Amino acid
Alkylthiol
Carboximidic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Organosulfur compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	-6.7	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.91	ChemAxon
pKa (Strongest Basic)	9.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	320.72 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	162.53 m³·mol⁻¹	ChemAxon
Polarizability	69.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14757004

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid (NP0225008)

MOL for NP0225008 (2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid)

3D MOL for NP0225008 (2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid)

3D SDF for NP0225008 (2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for NP0225008 (2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid)

PDB for NP0225008 (2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid)

3D PDB for NP0225008 (2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid)

SMILES for NP0225008 (2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid)

INCHI for NP0225008 (2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid)

Structure for NP0225008 (2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid)

3D Structure for NP0225008 (2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid)